[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C25H20F4N6O4 — CID 167598088

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167598088) has the molecular formula C25H20F4N6O4 and a molecular weight of 544.47 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167598088
• Molecular Formula: C25H20F4N6O4
• Molecular Weight: 544.47 g/mol
• Exact Mass: 544.15
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(OC(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C25H20F4N6O4/c1-13(17-9-16(26)12-32-24(17)27)38-22(37)10-19-23(33-34-35(19)2)18-4-3-15(11-31-18)20(36)7-14-5-6-30-21(8-14)39-25(28)29/h3-6,8-9,11-13,25H,7,10H2,1-2H3/t13-/m1/s1
• InChIKey: JIVVZZSOWGGJCH-CYBMUJFWSA-N
• XLogP: 3.82
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167598088) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(OC(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is JIVVZZSOWGGJCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H20F4N6O4/c1-13(17-9-16(26)12-32-24(17)27)38-22(37)10-19-23(33-34-35(19)2)18-4-3-15(11-31-18)20(36)7-14-5-6-30-21(8-14)39-25(28)29/h3-6,8-9,11-13,25H,7,10H2,1-2H3/t13-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 544.47 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-(difluoromethoxy)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167598088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).